| SpectraBase Compound ID | FsMkBugTuuW |
|---|---|
| InChI | InChI=1S/C28H46O4/c1-16(24-15-23(25(30)32-24)26(2,3)31)20-8-9-21-19-7-6-17-14-18(29)10-12-27(17,4)22(19)11-13-28(20,21)5/h6,16,18-25,29-31H,7-15H2,1-5H3/t16-,18?,19-,20+,21-,22-,23+,24+,25?,27-,28+/m0/s1 |
| InChIKey | KVYAZGGZMOIATP-HXRFZTCNSA-N |
| Mol Weight | 446.7 g/mol |
| Molecular Formula | C28H46O4 |
| Exact Mass | 446.33961 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2PRIH9znmv2 |
|---|---|
| Name | Ergost-5-ene-3,25,28-triol, 22,28-epoxy-, (3.beta.,22R,24.xi.)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 446.339609957 u |
| Formula | C28H46O4 |
| InChI | InChI=1S/C28H46O4/c1-16(24-15-23(25(30)32-24)26(2,3)31)20-8-9-21-19-7-6-17-14-18(29)10-12-27(17,4)22(19)11-13-28(20,21)5/h6,16,18-25,29-31H,7-15H2,1-5H3/t16-,18?,19-,20+,21-,22-,23+,24+,25?,27-,28+/m0/s1 |
| InChIKey | KVYAZGGZMOIATP-HXRFZTCNSA-N |
| Molecular Weight | 446.672 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CCC(O)C4)C)[H])(CC[C@@]1([C@@]([C@@]1(OC(O)[C@@](C1)(C(O)(C)C)[H])[H])(C)[H])[H])[H])C |